3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one

C24H21IN6O — CID 58008661

IUPAC3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one
SMILESCCc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H21IN6O/c1-3-15-8-4-5-10-18(15)31-17(11-16-9-6-7-14(2)19(16)24(31)32)12-30-23-20(21(25)29-30)22(26)27-13-28-23/h4-11,13H,3,12H2,1-2H3,(H2,26,27,28)
InChIKeyPHMQSJPVTMNLRW-UHFFFAOYSA-N
MW536.38 g/mol
LogP4.24
Rot. Bonds4

About 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one

3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one (PubChem CID 58008661) has the molecular formula C24H21IN6O and a molecular weight of 536.38 g/mol. Its IUPAC name is 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one
PubChem CID58008661
Molecular FormulaC24H21IN6O
Molecular Weight536.38 g/mol
Exact Mass536.08
IUPAC Name3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one
SMILESCCc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H21IN6O/c1-3-15-8-4-5-10-18(15)31-17(11-16-9-6-7-14(2)19(16)24(31)32)12-30-23-20(21(25)29-30)22(26)27-13-28-23/h4-11,13H,3,12H2,1-2H3,(H2,26,27,28)
InChIKeyPHMQSJPVTMNLRW-UHFFFAOYSA-N
XLogP4.24
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one?
The IUPAC name of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one (CID 58008661) is 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one is CCc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one?
The InChIKey is PHMQSJPVTMNLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN6O/c1-3-15-8-4-5-10-18(15)31-17(11-16-9-6-7-14(2)19(16)24(31)32)12-30-23-20(21(25)29-30)22(26)27-13-28-23/h4-11,13H,3,12H2,1-2H3,(H2,26,27,28).
What are the key properties of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one?
3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one has a molecular weight of 536.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).